2-[[7-[(4-aminophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol

C20H28N6O — CID 172873472

IUPAC2-[[7-[(4-aminophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1cc(NCc2ccc(N)cc2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C20H28N6O/c1-4-16(12-27)24-18-9-19(22-10-14-5-7-15(21)8-6-14)26-20(25-18)17(11-23-26)13(2)3/h5-9,11,13,16,22,27H,4,10,12,21H2,1-3H3,(H,24,25)
InChIKeyZTQFEMJXWCDAAJ-UHFFFAOYSA-N
MW368.49 g/mol
LogP3.23
Rot. Bonds8

About 2-[[7-[(4-aminophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol

2-[[7-[(4-aminophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol (PubChem CID 172873472) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is 2-[[7-[(4-aminophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol.

Molecular Properties

Compound Name2-[[7-[(4-aminophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol
PubChem CID172873472
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name2-[[7-[(4-aminophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1cc(NCc2ccc(N)cc2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C20H28N6O/c1-4-16(12-27)24-18-9-19(22-10-14-5-7-15(21)8-6-14)26-20(25-18)17(11-23-26)13(2)3/h5-9,11,13,16,22,27H,4,10,12,21H2,1-3H3,(H,24,25)
InChIKeyZTQFEMJXWCDAAJ-UHFFFAOYSA-N
XLogP3.23
TPSA100.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(4-aminophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol?
The IUPAC name of 2-[[7-[(4-aminophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol (CID 172873472) is 2-[[7-[(4-aminophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol.
What is the SMILES notation for 2-[[7-[(4-aminophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol?
The canonical SMILES for 2-[[7-[(4-aminophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol is CCC(CO)Nc1cc(NCc2ccc(N)cc2)n2ncc(C(C)C)c2n1.
What is the InChIKey of 2-[[7-[(4-aminophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol?
The InChIKey is ZTQFEMJXWCDAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O/c1-4-16(12-27)24-18-9-19(22-10-14-5-7-15(21)8-6-14)26-20(25-18)17(11-23-26)13(2)3/h5-9,11,13,16,22,27H,4,10,12,21H2,1-3H3,(H,24,25).
What are the key properties of 2-[[7-[(4-aminophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol?
2-[[7-[(4-aminophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol has a molecular weight of 368.49 g/mol, XLogP of 3.23, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[(4-aminophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol is sourced from PubChem (CID 172873472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).